@article{64000,
  abstract     = {{Surface enhanced solid-state NMR by dynamic nuclear polarization (DNP SENS) enables the characterization of the inner-pore surface functionalization of porous etched ion-track membranes exhibiting low specific surface areas compared to typical SBA- or MCM-type mesoporous silica materials. The membranes were conformally coated with a 5 nm thin SiO2 layer by atomic layer deposition. This layer was subsequently modified by aminopropyl silane linkers that allow further functionalization via the terminal amine group. The results evidence that in principle DNP SENS is a capable tool to analyze more complex porous systems, e.g. bioinspired functional etched ion-track membranes down to the molecular level. These results are relevant also for single nanopore systems, for which a direct analysis of the channel surface functionalization is not feasible by classical characterization methods. The applicability of DNP SENS to complex porous systems requires the optimization of the sample preparation and measurement parameters.}},
  author       = {{Kumari, B. and John, D. and Hoffmann, P. and Spende, A. and Toimil-Molares, M. E. and Trautmann, C. and Hess, C. and Ruff, P. and Schulze, M. and Stark, R. and Buntkowsky, G. and Andrieu-Brunsen, A. and Gutmann, Torsten}},
  issn         = {{0942-9352}},
  journal      = {{Zeitschrift Fur Physikalische Chemie-International Journal of Research in Physical Chemistry & Chemical Physics}},
  number       = {{7-8}},
  pages        = {{1173–1186}},
  title        = {{{Surface Enhanced DNP Assisted Solid-State NMR of Functionatized SiO2 Coated Potycarbonate Membranes}}},
  doi          = {{10.1515/zpch-2017-1032}},
  volume       = {{232}},
  year         = {{2018}},
}

@article{63928,
  abstract     = {{A series of novel functionalized mesoporous silica-based materials with well-defined pore diameters, surface functionalization and surface morphology is synthesized by co-condensation or grafting techniques and characterized by solid-state NMR spectroscopy, DNP enhanced solid state-NMR and thermodynamic techniques. These materials are employed as host-systems for small-guest molecules like water, small alcohols, carbonic acids, small aromatic molecules, binary mixtures and others. The phase-behavior of these confined guests is studied by combinations of one dimensional solid-state NMR techniques (H-1 MAS, H-2-line shape analysis, C-13 CPMAS) and two-dimensional correlation experiments like H-1-Si-29- solid-state HETCOR.}},
  author       = {{Brodrecht, M. and Kumari, B. and Breitzke, H. and Gutmann, Torsten and Buntkowsky, G.}},
  issn         = {{0942-9352}},
  journal      = {{Zeitschrift Fur Physikalische Chemie-International Journal of Research in Physical Chemistry & Chemical Physics}},
  number       = {{7-8}},
  pages        = {{1127–1146}},
  title        = {{{Chemically Modified Silica Materials as Model Systems for the Characterization of Water-Surface Interactions}}},
  doi          = {{10.1515/zpch-2017-1059}},
  volume       = {{232}},
  year         = {{2018}},
}

@article{63956,
  abstract     = {{The synthesis of novel robust and stable iridium-based immobilized catalysts on silica-polymer hybrid materials (Si-PB-Ir) is described. These catalysts are characterized by a combination of 1D P-31 CP-MAS and 2D P-31-H-1 HETCOR and J-resolved multinuclear solid state NMR experiments. Different binding situations such as singly and multiply coordinated phosphines are identified. Density functional theory (DFT) calculations are performed to corroborate the interpretation of the experimental NMR data, in order to propose a structural model of the heterogenized catalysts. Finally, the catalytic activity of the Si-PB-Ir catalysts is investigated for the hydrogenation of styrene employing para-enriched hydrogen gas.}},
  author       = {{Gutmann, Torsten and Alkhagani, S. and Rothermel, N. and Limbach, H. H. and Breitzke, H. and Buntkowsky, G.}},
  issn         = {{0942-9352}},
  journal      = {{Zeitschrift Fur Physikalische Chemie-International Journal of Research in Physical Chemistry & Chemical Physics}},
  keywords     = {{Chemistry, dynamic nuclear-polarization, solid-state nmr, DFT, heterogeneous catalysis, hydrido complexes, hydrogenation, immobilized catalyst, inorganic hybrid, iridium, materials, mesoporous, molecular-orbital methods, PHIP, phosphine complexes, reusable catalysts, silica, solid-state-NMR, wilkinsons catalyst}},
  number       = {{3}},
  pages        = {{653–669}},
  title        = {{{P-31-Solid-State NMR Characterization and Catalytic Hydrogenation Tests of Novel heterogenized Iridium-Catalysts}}},
  doi          = {{10.1515/zpch-2016-0837}},
  volume       = {{231}},
  year         = {{2017}},
}

@article{41211,
  abstract     = {{A multiple scattering extended X-ray absorption fine structure (EXAFS)
analysis of Ti(acac)<jats:sub>2</jats:sub>Cl<jats:sub>2</jats:sub> is presented. With such an approach
the configuration of the ligands in this complex can be identified due
to the different multiple scattering events in the <jats:italic>cis</jats:italic>- and
<jats:italic>trans</jats:italic>-configuration. A thorough evaluation of the effects of
the different multiple scattering parameters (effective scattering
path, scattering order, number of scattering atoms) in combination
with the input structure is presented that reveals a complicated
correlation between these parameters which could lead to wrong results
with respect to the determined configuration. Finally, the optimal
procedure for this particular purpose is defined and described.}},
  author       = {{Bauer, Matthias}},
  issn         = {{0942-9352}},
  journal      = {{Zeitschrift für Physikalische Chemie}},
  keywords     = {{Physical and Theoretical Chemistry}},
  number       = {{10-12}},
  pages        = {{1077--1088}},
  publisher    = {{Walter de Gruyter GmbH}},
  title        = {{{Configuration Determination of Transition Metal Complexes by Multiple Scattering EXAFS Analysis: A Case Study}}},
  doi          = {{10.1515/zpch-2014-0623}},
  volume       = {{228}},
  year         = {{2014}},
}

@article{35341,
  abstract     = {{<jats:title>Abstract</jats:title>
               <jats:p>Flow fields and shear-induced structures in the lamellar (L<jats:sub>
                     <jats:italic>α</jats:italic>
                  </jats:sub>) phase of the system triethylene glycol mono <jats:italic>n</jats:italic>-decyl ether (C<jats:sub>10</jats:sub>E<jats:sub>3</jats:sub>)/water were investigated by NMR velocimetry, diffusometry, and <jats:italic />
                  <jats:sup>2</jats:sup>
                  <jats:italic />H NMR spectroscopy. The transformation from multilamellar vesicles (MLVs) to aligned planar lamellae is accompanied by a transient gradient shear banding. A high-shear-rate band of aligned lamellae forms next to the moving inner wall of the cylindrical Couette shear cell while a low-shear-rate band of the initial MLV structure remains close to the outer stationary wall. The band of layers grows at the expense of the band of MLVs until the transformation is completed. This process scales with the applied strain. Wall slip is a characteristic of the MLV state, while aligned layers show no deviation from Newtonian flow. The homogeneous nature of the opposite transformation from well aligned layers to MLVs <jats:italic>via</jats:italic> an intermediate structure resembling undulated multilamellar cylinders is confirmed. The strain dependence of this transformation appears to be independent of temperature. The shear diagram, which represents the shear-induced structures as a function of temperature and shear rate, contains a transition region between stable layers and stable MLVs. The steady-state structures in the transition region show a continuous change from layer-like at high temperature to MLV-like at lower temperature. These structures are homogeneous on a length scale above a few micrometers.</jats:p>}},
  author       = {{Medronho, Bruno and Olsson, Ulf and Schmidt, Claudia and Galvosas, Petrik}},
  issn         = {{2196-7156}},
  journal      = {{Zeitschrift für Physikalische Chemie}},
  keywords     = {{Physical and Theoretical Chemistry}},
  number       = {{11-12}},
  pages        = {{1293--1314}},
  publisher    = {{Walter de Gruyter GmbH}},
  title        = {{{Transient and Steady-State Shear Banding in a Lamellar Phase as Studied by Rheo-NMR}}},
  doi          = {{10.1524/zpch.2012.0313}},
  volume       = {{226}},
  year         = {{2012}},
}

@article{41983,
  abstract     = {{<jats:title>Abstract</jats:title><jats:p>The present work is a comparative study on the scattering behaviour of hollow and filled rectangular parallelepipeds. Comparison is based on the model formfactors of rectangular parallelepipeds, which cover the entire regime of variable wall thickness. The entire regime of wall thicknesses has been made available by the present work, which completed the set of formulas by calculating the formfactor for the limit of hollow parallelepipeds with infinitely thin walls, which was still lacking. The formfactors are expressed as a function of the momentum transfer<jats:italic>q</jats:italic>. Discrimination between massive and hollow structures by means of the<jats:italic>q</jats:italic>-dependent scattering data<jats:italic>SF(q)</jats:italic>gets possible once the Guinier radius and the particle volume can be established at the lower limit of<jats:italic>q</jats:italic>or a power law of<jats:italic>SF(q)</jats:italic>∼<jats:italic>q</jats:italic><jats:sup><jats:italic>α</jats:italic></jats:sup>can be extracted towards large<jats:italic>q</jats:italic>. Whereas the former requires extrapolation of the scattering data to<jats:italic>q</jats:italic>= 0 with high accuracy, the latter needs experiments over a very broad<jats:italic>q</jats:italic>-regime. If experimental data is restricted to a<jats:italic>q</jats:italic>-regime which includes only the first peak in a Kratky representation of<jats:italic>q</jats:italic><jats:sup>2</jats:sup><jats:italic>SF(q)</jats:italic><jats:italic>vs.</jats:italic><jats:italic>q</jats:italic>without giving way to an accurate extrapolation to<jats:italic>q</jats:italic>= 0 nor to a clear power law in<jats:italic>q</jats:italic>, discrimination between a hollow and a massive structure gets extremely difficult. Yet, the effect of anisometry is striking and enables extraction of a crude guess of the degree of anisometry already from the first Kratky peak. This could be achieved by introducing a dimensionless parameter established from the width and location of the first Kratky peak.</jats:p>}},
  author       = {{Nayuk, Roman and Huber, Klaus}},
  issn         = {{2196-7156}},
  journal      = {{Zeitschrift für Physikalische Chemie}},
  keywords     = {{Physical and Theoretical Chemistry}},
  number       = {{7-8}},
  pages        = {{837--854}},
  publisher    = {{Walter de Gruyter GmbH}},
  title        = {{{Formfactors of Hollow and Massive Rectangular Parallelepipeds at Variable Degree of Anisometry}}},
  doi          = {{10.1524/zpch.2012.0257}},
  volume       = {{226}},
  year         = {{2012}},
}

@article{18557,
  abstract     = {{We describe the software package SPEX, which allows first-principles calculations of quasiparticle and collective electronic excitations in solids using techniques from many-body perturbation theory. The implementation is based on the full-potential linearized augmented-plane-wave (FLAPW) method, which treats core and valence electrons on an equal footing and can be applied to a wide range of materials, including transition metals and rare earths. After a discussion of essential features that contribute to the high numerical efficiency of the code, we present illustrative results for quasiparticle band structures calculated within the GW approximation for the electronic self-energy, electron-energy-loss spectra with inter- and intraband transitions as well as local-field effects, and spin-wave spectra of itinerant ferromagnets. In all cases the inclusion of many-body correlation terms leads to very good quantitative agreement with experimental spectroscopies.}},
  author       = {{Schindlmayr, Arno and Friedrich, Christoph and Şaşıoğlu, Ersoy and Blügel, Stefan}},
  issn         = {{2196-7156}},
  journal      = {{Zeitschrift für Physikalische Chemie}},
  number       = {{3-4}},
  pages        = {{357--368}},
  publisher    = {{Oldenbourg}},
  title        = {{{First-principles calculation of electronic excitations in solids with SPEX}}},
  doi          = {{10.1524/zpch.2010.6110}},
  volume       = {{224}},
  year         = {{2010}},
}

@article{41274,
  abstract     = {{<jats:title>Abstract</jats:title>
               <jats:p>Yttrium methoxyethoxide Y(OEtOMe)<jats:sub>3</jats:sub> is an important precursor for the sol-gel preparation of Y<jats:sub>2</jats:sub>O<jats:sub>3</jats:sub>-containing materials. Its aggregation degree and the clusters, formed in solution of 2-methoxyethanol and modified by the         ligands Hacac, <jats:sup>
                     <jats:italic>i</jats:italic>
                  </jats:sup>PrOH and THF are studied by means of EXAFS spectroscopy. The cluster geometries of the formed complexes deviate from the well-known         cyclic decameric structure of the crystalline solid Y(OEtOMe)<jats:sub>3</jats:sub>. A pentanuclear square-pyramidal framework, which was found for Y(OEtOMe)<jats:sub>3</jats:sub>, dissolved in 2-methoxyethanol in a previous study, is confirmed by a detailed discussion of the structural EXAFS parameters.         While the addition of the Lewis bases <jats:sup>
                     <jats:italic>i</jats:italic>
                  </jats:sup>PrOH and THF does not change the aggregation degree and short range order of Y(OEtOMe)<jats:sub>3</jats:sub> in solution, chelating Hacac causes a stepwise degradation of the original pentameric metal framework. Details of the degradation         pathway as deduced from the EXAFS results are given, which could not be achieved by any other spectroscopic method so far.         The yttrium coordination number and third cumulants, which are necessary to account for asymmetry in the individual shells,         are used in order to identify structural changes of the samples in comparison with the initially formed Y<jats:sub>5</jats:sub>-complex.</jats:p>}},
  author       = {{Bauer, Matthias and Bertagnolli, Helmut}},
  issn         = {{2196-7156}},
  journal      = {{Zeitschrift für Physikalische Chemie}},
  keywords     = {{Physical and Theoretical Chemistry}},
  number       = {{8}},
  pages        = {{877--893}},
  publisher    = {{Walter de Gruyter GmbH}},
  title        = {{{Alkoxide Clusters in Solution: An EXAFS Study of the Example Y(OEtOMe)<sub>3</sub> and the Degradation Induced by Structural Modifiers}}},
  doi          = {{10.1524/zpch.2009.5474}},
  volume       = {{223}},
  year         = {{2009}},
}

@article{63966,
  author       = {{Gutmann, Torsten and Schweitzer, Annika and Waechtler, Maria and Breitzke, Hergen and Buchholz, Axel and Plass, Winfried and Buntkowsky, Gerd}},
  issn         = {{0942-9352}},
  journal      = {{Zeitschrift Fur Physikalische Chemie-International Journal of Research in Physical Chemistry & Chemical Physics}},
  number       = {{8-9}},
  pages        = {{1389–1406}},
  title        = {{{DFT Calculations of (51)V Solid-State NMR Parameters of Vanadium(V) Model Complexes}}},
  doi          = {{10.1524/zpch.2008.5401}},
  volume       = {{222}},
  year         = {{2008}},
}

@article{63933,
  author       = {{Buntkowsky, G. and Limbach, H. H. and Walaszek, B. and Adamczyk, A. and Xu, Y. and Breitzke, H. and Schweitzer, A. and Gutmann, Torsten and Waechtler, M. and Frydel, J. and Elnmler, Th and Amadeu, N. and Tietze, D. and Chaudret, B.}},
  issn         = {{0942-9352}},
  journal      = {{Zeitschrift Fur Physikalische Chemie-International Journal of Research in Physical Chemistry & Chemical Physics}},
  number       = {{7}},
  pages        = {{1049–1063}},
  title        = {{{Mechanisms of dipolar ortho/para-H2O conversion in ice}}},
  doi          = {{10.1524/zpch.2008.5359}},
  volume       = {{222}},
  year         = {{2008}},
}